GENERAL INFO

Title: 000103034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.175036514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 0.3689 -0.5875 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2526 -67.2592 -66.9932 0.9234 -0.2910 -2.5904

JOB |

Energies

Energy Value Units
SCF Done: -444.174974894 Eh
Zero-point correction 0.225232 Eh
Thermal correction to Energy 0.236581 Eh
Thermal correction to Enthalpy 0.237526 Eh
Thermal correction to Gibbs Free Energy 0.188147 Eh
Sum of electronic and zero-point Energies -443.949743 Eh
Sum of electronic and thermal Energies -443.938393 Eh
Sum of electronic and thermal Enthalpies -443.937449 Eh
Sum of electronic and thermal Free Energies -443.986828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7017 0.2520 0.6341 0.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4996 -68.2621 -65.9922 -0.9825 -0.2069 2.2962

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